(E)-3-[3-bromo-5-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide

C26H21BrFN3O5 — CID 126382370

About (E)-3-[3-bromo-5-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide

(E)-3-[3-bromo-5-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide (PubChem CID 126382370) has the molecular formula C26H21BrFN3O5 and a molecular weight of 554.37 g/mol. Its IUPAC name is (E)-3-[3-bromo-5-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[3-bromo-5-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
• PubChem CID: 126382370
• Molecular Formula: C26H21BrFN3O5
• Molecular Weight: 554.37 g/mol
• Exact Mass: 553.06
• IUPAC Name: (E)-3-[3-bromo-5-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
• SMILES: CCOc1cc(/C=C(\C#N)C(=O)Nc2ccc(O)cc2)cc(Br)c1OCC(=O)Nc1ccccc1F
• InChI: InChI=1S/C26H21BrFN3O5/c1-2-35-23-13-16(11-17(14-29)26(34)30-18-7-9-19(32)10-8-18)12-20(27)25(23)36-15-24(33)31-22-6-4-3-5-21(22)28/h3-13,32H,2,15H2,1H3,(H,30,34)(H,31,33)/b17-11+
• InChIKey: JWLRHURXEIRYFL-GZTJUZNOSA-N
• XLogP: 5.26
• TPSA: 120.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.37
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-bromo-5-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide?

The IUPAC name of (E)-3-[3-bromo-5-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide (CID 126382370) is (E)-3-[3-bromo-5-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide.

What is the SMILES notation for (E)-3-[3-bromo-5-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide?

The canonical SMILES for (E)-3-[3-bromo-5-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide is CCOc1cc(/C=C(\C#N)C(=O)Nc2ccc(O)cc2)cc(Br)c1OCC(=O)Nc1ccccc1F.

What is the InChIKey of (E)-3-[3-bromo-5-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide?

The InChIKey is JWLRHURXEIRYFL-GZTJUZNOSA-N. The full InChI is InChI=1S/C26H21BrFN3O5/c1-2-35-23-13-16(11-17(14-29)26(34)30-18-7-9-19(32)10-8-18)12-20(27)25(23)36-15-24(33)31-22-6-4-3-5-21(22)28/h3-13,32H,2,15H2,1H3,(H,30,34)(H,31,33)/b17-11+.

What are the key properties of (E)-3-[3-bromo-5-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide?

(E)-3-[3-bromo-5-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide has a molecular weight of 554.37 g/mol, XLogP of 5.26, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-bromo-5-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide is sourced from PubChem (CID 126382370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).